Summary

IMPPAT Phytochemical identifier: IMPHY014057

Phytochemical name: 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one

Synonymous chemical names:
2,5-dimethyl-7-hydroxychromone

External chemical identifiers:
CID:5316891, ChEMBL:CHEMBL509319, ChEBI:173911, ZINC:ZINC000014447816, SureChEMBL:SCHEMBL18096537

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Chemical structure information

SMILES:
Oc1cc(C)c2c(c1)oc(cc2=O)C

InChI:
InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3

InChIKey:
CRNGFKXWIYTEPH-UHFFFAOYSA-N

DeepSMILES:
OcccC)ccc6)occc6=O)))C

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.377

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Chemical structure download